Struct GiaoNmrConfig 

pub struct GiaoNmrConfig {
    pub charge: i32,
    pub multiplicity: u32,
    pub max_scf_iterations: usize,
    pub use_parallel_eri: bool,
    pub allow_basis_fallback: bool,
}

Configuration for the high-level GIAO NMR route.

Fields

charge: i32

Total molecular charge.

multiplicity: u32

Spin multiplicity. The current public SCF route supports singlet closed-shell systems only.

max_scf_iterations: usize

Maximum number of SCF iterations.

use_parallel_eri: bool

Enable rayon-parallel ERI evaluation when the feature is available.

allow_basis_fallback: bool

Allow the internal hydrogen-like fallback basis for unsupported elements.

Trait Implementations

impl Clone for GiaoNmrConfig

fn clone(&self) -> GiaoNmrConfig

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for GiaoNmrConfig

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl Default for GiaoNmrConfig

fn default() -> Self

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for GiaoNmrConfig

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for GiaoNmrConfig

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.